(2-oxochromen-7-yl) 2-methylpropanoate

C13H12O4 — CID 10966364

IUPAC(2-oxochromen-7-yl) 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C13H12O4/c1-8(2)13(15)16-10-5-3-9-4-6-12(14)17-11(9)7-10/h3-8H,1-2H3
InChIKeyFKFFLVVZENEXPX-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.35
Rot. Bonds2

About (2-oxochromen-7-yl) 2-methylpropanoate

(2-oxochromen-7-yl) 2-methylpropanoate (PubChem CID 10966364) has the molecular formula C13H12O4 and a molecular weight of 232.24 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 2-methylpropanoate
PubChem CID10966364
Molecular FormulaC13H12O4
Molecular Weight232.24 g/mol
Exact Mass232.07
IUPAC Name(2-oxochromen-7-yl) 2-methylpropanoate
SMILESCC(C)C(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C13H12O4/c1-8(2)13(15)16-10-5-3-9-4-6-12(14)17-11(9)7-10/h3-8H,1-2H3
InChIKeyFKFFLVVZENEXPX-UHFFFAOYSA-N
XLogP2.35
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-oxochromen-7-yl) (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7920913
(2-oxochromen-7-yl) (2S)-2-(3-methylphenoxy)propanoate
CID 7920894
(2-oxochromen-7-yl) 2-(4-cyanophenoxy)propanoate
CID 16550575
(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
CID 728527
(2-oxochromen-7-yl) 2-ethylhexanoate
CID 71476038
(4-methylphenyl) 2-(2-oxochromen-7-yl)propanoate
CID 22112647
[7-(2-methylpropanoyloxy)naphthalen-2-yl] 2-methylpropanoate
CID 4011744
(2-oxochromen-7-yl) butanoate
CID 781717
(2-oxochromen-7-yl) (3R)-3-phenylbutanoate
CID 7920875
(2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3792783
(2R)-N-carbamoyl-2-(2-oxochromen-7-yl)oxypropanamide
CID 7233690
(2-oxochromen-7-yl) 2-chloroprop-2-enoate
CID 21251841

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 2-methylpropanoate?
The IUPAC name of (2-oxochromen-7-yl) 2-methylpropanoate (CID 10966364) is (2-oxochromen-7-yl) 2-methylpropanoate.
What is the SMILES notation for (2-oxochromen-7-yl) 2-methylpropanoate?
The canonical SMILES for (2-oxochromen-7-yl) 2-methylpropanoate is CC(C)C(=O)Oc1ccc2ccc(=O)oc2c1.
What is the InChIKey of (2-oxochromen-7-yl) 2-methylpropanoate?
The InChIKey is FKFFLVVZENEXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-8(2)13(15)16-10-5-3-9-4-6-12(14)17-11(9)7-10/h3-8H,1-2H3.
What are the key properties of (2-oxochromen-7-yl) 2-methylpropanoate?
(2-oxochromen-7-yl) 2-methylpropanoate has a molecular weight of 232.24 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 2-methylpropanoate is sourced from PubChem (CID 10966364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).